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National Renewable Energy Laboratory Postdoctoral Researcher – Machine Learning in Golden, Colorado

Posting Title

Postdoctoral Researcher – Machine Learning



CO - Golden


Position Type

Postdoc (Fixed Term)


Hours Per Week



Job Description

Applicants are invited to apply for a postdoctoral position to develop deep learning approaches in support of ongoing efforts in the Biosciences Center. These projects include (1) using graph neural networks and reinforcement learning to determine new molecular structures with optimal properties and (2) using techniques from natural language processing to annotate features of unknown protein sequences.

Job responsibilities include the following:

  • Use modern graph neural network approaches to develop predictive models on chemical structure for applications in combustion, polymer science, and metabolism.

  • Integrate existing graph neural network prediction algorithms for chemical properties into a reinforcement learning strategy to optimize over molecular structure. This project will consider both small organic molecules and periodic crystal structures.

  • Train natural language processing models on large databases of unlabeled protein sequences to develop novel numerical embeddings for protein sequences and use these embeddings to assign functional annotations and protein structures to unannotated proteins from various microorganisms.

  • Effectively communicate and interact with scientists and engineers to define the requirements of the simulations and models. Obtain necessary input data for simulations and provide meaningful interpretation of modeling results to guide experiments, operations, and engineering designs.

  • Disseminate knowledge through publications in technical journals and presentations at conferences, symposia, and review meetings. Provide reports on technical work and input to technical publications and presentations.

  • Work with management and senior staff to plan and design projects, determine technical objectives, and interact with and provide regular project reports to government and/or industrial clients.


Basic Qualifications

Must be a Ph. D. graduate within the last three years in Chemical Engineering, Bioinformatics, Applied Math, Computer Science, or a related field.


Additional Required Qualifications

  • A strong publication in the peer-reviewed scientific literature

  • Demonstrated experience communicating results at national/international conferences

  • Ability to work independently and in teams to deliver high-quality results within aggressive timelines.

  • Strong background in machine learning, statistics, and uncertainty analysis

  • Fluency in Python and at least one deep learning framework (tensorflow, pytorch, etc.)

  • Experience with high performance and/or cloud computing, linux shells, and GPU usage

  • Preferred Qualifications

  • Experience with quantum chemistry and related software, e.g. Gaussian.

  • Experience with bioinformatics workflows, including sequence alignment (e.g. BLAST).

  • Experience in enzymology and structural biology.

Preferred Qualifications


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The National Renewable Energy Laboratory (NREL) is a leader in the U.S. Department of Energy’s effort to secure an environmentally and economically sustainable energy future. With locations in Golden and Boulder, Colorado, and a satellite office in Washington, D.C., NREL is the primary laboratory for research, development, and deployment of renewable energy technologies in the United States.

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